SFB 1333 C5 - Groß/ Hansen group, ITT

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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7,301 to 7,310 of 7,624 Results

benzene.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 6.8 KB - MD5: 67e6c4881224f1a35a18752fda134d3d Topology file of a benzene molecule in .top format.
cluster.sh Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Shell Script - 307 B - MD5: 7e56a792ff215d1960621df8c6848467 Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package.
gcd.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 7.5 KB - MD5: aaa3d67ac8a2e48cea8750118f60db9f Cartesian coordinates of a gamma-CD molecule in .gro format.
gcd_huq.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 8.3 KB - MD5: d9f38a43170b39e86b4eaa8791ab2aa7 Cartesian coordinates of a gamma-CD molecule with a Huq surface linker in .gro format.
gcd_huq.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 107.5 KB - MD5: e7e864edd767a13516366a876588232c Topology file of a gamma-CD molecule with a Huq surface linker in .top format.
gcd.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 97.7 KB - MD5: 191c03a5e7402de781c0a31d9f841b4c Topology file of a gamma-CD molecule in .top format.
gcd_trofy.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 8.0 KB - MD5: 4626505ea9d6e068b0c865f12802dd74 Cartesian coordinates of a gamma-CD molecule with a Trofymchuk surface linker in .gro format.
gcd_trofy.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 105.2 KB - MD5: 08e80ddedfba76a1e0aa48c606c76ad8 Topology file of a gamma-CD molecule with a Trofymchuk surface linker in .top format.
grid.itp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid molecules of the pore system in .itp format.
huq_350_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 1.0 GB - MD5: 82910b4c8dcbbf5c34ee5734582059ee MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns.

benzene.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 6.8 KB -

Topology file of a benzene molecule in .top format.

cluster.sh

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Shell Script - 307 B -

Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package.

gcd.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 7.5 KB -

Cartesian coordinates of a gamma-CD molecule in .gro format.

gcd_huq.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 8.3 KB -

Cartesian coordinates of a gamma-CD molecule with a Huq surface linker in .gro format.

gcd_huq.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 107.5 KB -

Topology file of a gamma-CD molecule with a Huq surface linker in .top format.

gcd.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 97.7 KB -

Topology file of a gamma-CD molecule in .top format.

gcd_trofy.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 8.0 KB -

Cartesian coordinates of a gamma-CD molecule with a Trofymchuk surface linker in .gro format.

gcd_trofy.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 105.2 KB -

Topology file of a gamma-CD molecule with a Trofymchuk surface linker in .top format.

grid.itp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

application/vnd.shana.informed.formtemplate - 1.6 KB -

Topology file of all used grid molecules of the pore system in .itp format.

huq_350_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 1.0 GB -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns.

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